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All results from a given calculation for C3H2O3 (vinylene carbonate)

using model chemistry: MP2=FULL/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2=FULL/6-31G*
 hartrees
Energy at 0K-340.260146
Energy at 298.15K 
HF Energy-339.332219
Nuclear repulsion energy228.379089
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP2=FULL/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3384 3188 0.30      
2 A1 1941 1829 548.68      
3 A1 1681 1584 1.26      
4 A1 1218 1148 139.54      
5 A1 1143 1077 26.10      
6 A1 902 850 34.78      
7 A1 739 697 1.50      
8 A2 764 720 0.00      
9 A2 559 527 0.00      
10 B1 770 726 1.07      
11 B1 708 667 86.79      
12 B1 245 231 1.56      
13 B2 3360 3165 9.08      
14 B2 1392 1312 22.95      
15 B2 1121 1056 64.22      
16 B2 1071 1009 79.59      
17 B2 905 853 0.83      
18 B2 522 492 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 11212.8 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 10564.7 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP2=FULL/6-31G*
ABC
0.31031 0.13820 0.09561

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.786
O2 0.000 0.000 1.986
O3 0.000 1.112 -0.024
O4 0.000 -1.112 -0.024
C5 0.000 0.668 -1.334
C6 0.000 -0.668 -1.334
H7 0.000 1.415 -2.110
H8 0.000 -1.415 -2.110

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.19981.37621.37622.22262.22263.22303.2230
O21.19982.29722.29723.38623.38624.33314.3331
O31.37622.29722.22491.38322.21012.10753.2767
O41.37622.29722.22492.21011.38323.27672.1075
C52.22263.38621.38322.21011.33551.07712.2224
C62.22263.38622.21011.38321.33552.22241.0771
H73.22304.33312.10753.27671.07712.22242.8296
H83.22304.33313.27672.10752.22241.07712.8296

picture of vinylene carbonate state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O3 C5 107.311 C1 O4 C6 107.311
O2 C1 O3 126.063 O2 C1 O4 126.063
O3 C1 O4 107.873 O3 C5 C6 108.752
O3 C5 H7 117.334 O4 C6 C5 108.752
O4 C6 H8 117.334 C5 C6 H8 133.914
C6 C5 H7 133.914
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability